Dear AMBER community,
I want to separate a dimeric protein by SMD in which the reaction
coordinate would be the COM distance between two large atom groups (> 200
atoms). The RST file i prepared is
########
&rst
iat=-1,-1,
r2=7,
r2a=10,
rk2=5.0,
igr1=.1-457!.H,
igr2=.5545-6025!.H,
&end
##########
But after running it, I got the following error:
Fortran runtime error: Bad data for namelist object igr1
So, the error indicates igr1 does not support the mask selection which is
used here. Is there another way to create or select these large atoms set
in igr?
Any suggestion will be appreciated.
Thanking you,
Priti
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Received on Wed Jul 08 2020 - 19:30:02 PDT
